CID 24832813

Alanine, n-acetyl-3-(((2-((cyclohexylmethylamino)methyl)-4,6-dibromocarbaniloyl)methyl)thio)-

Structural Information

Molecular Formula
C21H29Br2N3O4S
SMILES
CC(=O)N[C@@H](CSCC(=O)NC1=C(C=C(C=C1Br)Br)CN(C)C2CCCCC2)C(=O)O
InChI
InChI=1S/C21H29Br2N3O4S/c1-13(27)24-18(21(29)30)11-31-12-19(28)25-20-14(8-15(22)9-17(20)23)10-26(2)16-6-4-3-5-7-16/h8-9,16,18H,3-7,10-12H2,1-2H3,(H,24,27)(H,25,28)(H,29,30)/t18-/m0/s1
InChIKey
KWGKJGBKFHKDJR-SFHVURJKSA-N
Compound name
(2R)-2-acetamido-3-[2-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

577.02454 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.03182 194.2
[M+Na]+ 600.01376 195.9
[M-H]- 576.01726 200.0
[M+NH4]+ 595.05836 202.4
[M+K]+ 615.98770 179.4
[M+H-H2O]+ 560.02180 197.2
[M+HCOO]- 622.02274 199.7
[M+CH3COO]- 636.03839 248.0
[M+Na-2H]- 597.99921 191.4
[M]+ 577.02399 225.9
[M]- 577.02509 225.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.